o-Cresolphthalein - indicator , CAS No.596-27-0

CAS: 596-27-0 Cat. No.: C305618 Formula: C₂₂H₁₈O₄ Molecular Weight: 346.38 Beilstein Registry Number: 310554 EC Number: 209-881-8

GRADE & PURITY Indicator

Synonyms

o-Cresolphthalein|596-27-0|1(3H)-Isobenzofuranone, 3,3-bis(4-hydroxy-3-methylphenyl)-|3,3-Bis(4-hydroxy-3-methylphenyl)isobenzofuran-1(3H)-one|3',3''-Dimethylphenolphthalein|3,3-bis(4-hydroxy-3-methylphenyl)-2-benzofuran-1-one|Phenolphthalein, 3',3''-dime

Storage

Desiccated,Room temperature

Shipped In

Normal

Overview

Soluble in ethanol, ether and glacial acetic acid, purple in dilute alkali, slightly soluble in water and hardly soluble in benzene.
O-Cresolphthalein has been used as a component in calcifying media for calcification assay.

Specifications

Synonyms

o-Cresolphthalein | 596-27-0 | 1(3H)-Isobenzofuranone, 3,3-bis(4-hydroxy-3-methylphenyl)- | 3,3-Bis(4-hydroxy-3-methylphenyl)isobenzofuran-1(3H)-one | 3',3''-Dimethylphenolphthalein | 3,3-bis(4-hydroxy-3-methylphenyl)-2-benzofuran-1-one | Phenolphthalein, 3',3''-dime

Specifications & Purity

indicator

Biochemical and Physiological Mechanisms

O-cresol phthalein is a reversible pH indicator. The kinetics of the reverse path (red-purple to colorless) is slow, which makes it an appropriate molecule to check the flow pattern in corrugated wall tubes. It is also used for colorimetric determination

Storage

Desiccated,Room temperature

Shipped In

Normal

Grade

Indicator

Names and Identifiers

Pubchem Sid

504754319

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504754319

Canonical Smiles

CC1=C(C=CC(=C1)C2(C3=CC=CC=C3C(=O)O2)C4=CC(=C(C=C4)O)C)O

IUPAC Name

3,3-bis(4-hydroxy-3-methylphenyl)-2-benzofuran-1-one

InChIKey

CPBJMKMKNCRKQB-UHFFFAOYSA-N

INCHI

1S/C22H18O4/c1-13-11-15(7-9-19(13)23)22(16-8-10-20(24)14(2)12-16)18-6-4-3-5-17(18)21(25)26-22/h3-12,23-24H,1-2H3

Isomeric SMILES

CC1=C(C=CC(=C1)C2(C3=CC=CC=C3C(=O)O2)C4=CC(=C(C=C4)O)C)O

WGK Germany

3

Molecular Weight

346.38

Beilstein

310554

Reaxy-Rn

310554

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=310554&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzofurans
      • Subclass Benzofuranones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzofurans
• Subclass: Benzofuranones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzofuranones
• Alternative Parents: Phthalides Ortho cresols Toluenes 1-hydroxy-2-unsubstituted benzenoids Lactones Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzofuranone - Phthalide - Isobenzofuranone - Isocoumaran - O-cresol - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Toluene - Monocyclic benzene moiety - Benzenoid - Lactone - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzofuranones. These are organic compounds containing a benzene ring fused to a furanone.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

POLB Tchem DNA polymerase beta (23632 Activities)

Discover Target: POLB

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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

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POLI Tchem DNA polymerase iota (116820 Activities)

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POLH Tchem DNA polymerase eta (21678 Activities)

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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)

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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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L3MBTL1 Tchem Lethal(3)malignant brain tumor-like protein 1 (14536 Activities)

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SMN1 Tchem Survival motor neuron protein (34246 Activities)

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LMNA Tbio Prelamin-A/C (36751 Activities)

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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)

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GMNN Tbio Geminin (128009 Activities)

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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)

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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)

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RAPGEF4 Tchem Rap guanine nucleotide exchange factor 4 (11476 Activities)

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Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

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TGR Thioredoxin glutathione reductase (28579 Activities)

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Mapt Microtubule-associated protein tau (6 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 223-225°C
• Molecular Weight: 346.400 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 346.121 Da
• Monoisotopic Mass: 346.121 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 506.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1